(2S,3S,4R,5R)-3-amino-4-hydroxy-5-[6-[2-(3-methoxy-4-phenylmethoxyphenyl)ethylamino]purin-9-yl]oxolane-2-carboxylic acid

C26H28N6O6 — CID 139933098

IUPAC(2S,3S,4R,5R)-3-amino-4-hydroxy-5-[6-[2-(3-methoxy-4-phenylmethoxyphenyl)ethylamino]purin-9-yl]oxolane-2-carboxylic acid
SMILESCOc1cc(CCNc2ncnc3c2ncn3[C@@H]2O[C@H](C(=O)O)[C@@H](N)[C@H]2O)ccc1OCc1ccccc1
InChIInChI=1S/C26H28N6O6/c1-36-18-11-15(7-8-17(18)37-12-16-5-3-2-4-6-16)9-10-28-23-20-24(30-13-29-23)32(14-31-20)25-21(33)19(27)22(38-25)26(34)35/h2-8,11,13-14,19,21-22,25,33H,9-10,12,27H2,1H3,(H,34,35)(H,28,29,30)/t19-,21+,22-,25+/m0/s1
InChIKeyASDZTLMOZVBYMI-XIXAVDCQSA-N
MW520.55 g/mol
LogP1.74
Rot. Bonds10

About (2S,3S,4R,5R)-3-amino-4-hydroxy-5-[6-[2-(3-methoxy-4-phenylmethoxyphenyl)ethylamino]purin-9-yl]oxolane-2-carboxylic acid

(2S,3S,4R,5R)-3-amino-4-hydroxy-5-[6-[2-(3-methoxy-4-phenylmethoxyphenyl)ethylamino]purin-9-yl]oxolane-2-carboxylic acid (PubChem CID 139933098) has the molecular formula C26H28N6O6 and a molecular weight of 520.55 g/mol. Its IUPAC name is (2S,3S,4R,5R)-3-amino-4-hydroxy-5-[6-[2-(3-methoxy-4-phenylmethoxyphenyl)ethylamino]purin-9-yl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4R,5R)-3-amino-4-hydroxy-5-[6-[2-(3-methoxy-4-phenylmethoxyphenyl)ethylamino]purin-9-yl]oxolane-2-carboxylic acid
PubChem CID139933098
Molecular FormulaC26H28N6O6
Molecular Weight520.55 g/mol
Exact Mass520.21
IUPAC Name(2S,3S,4R,5R)-3-amino-4-hydroxy-5-[6-[2-(3-methoxy-4-phenylmethoxyphenyl)ethylamino]purin-9-yl]oxolane-2-carboxylic acid
SMILESCOc1cc(CCNc2ncnc3c2ncn3[C@@H]2O[C@H](C(=O)O)[C@@H](N)[C@H]2O)ccc1OCc1ccccc1
InChIInChI=1S/C26H28N6O6/c1-36-18-11-15(7-8-17(18)37-12-16-5-3-2-4-6-16)9-10-28-23-20-24(30-13-29-23)32(14-31-20)25-21(33)19(27)22(38-25)26(34)35/h2-8,11,13-14,19,21-22,25,33H,9-10,12,27H2,1H3,(H,34,35)(H,28,29,30)/t19-,21+,22-,25+/m0/s1
InChIKeyASDZTLMOZVBYMI-XIXAVDCQSA-N
XLogP1.74
TPSA166.87 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.55
LogP ≤ 51.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Launch Full Analysis

Related Compounds

3-amino-5-[6-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxylic acid
CID 22661821
carbamoyl 3-amino-5-[6-[(5-chloro-2-phenylmethoxyphenyl)methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxylate
CID 174454365
(2S,3S,4R,5R)-3-amino-5-[6-[(2,5-dimethylphenyl)methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxylic acid
CID 139933079
(2S,3S,4R,5R)-3-amino-5-[6-[(5-chloro-2-methoxyphenyl)methylamino]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide
CID 11442248
(2S,3S,4R,5R)-3-amino-5-[6-[[5-chloro-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxylic acid
CID 23523351
(2R,3S,5R)-2-[6-[(3,4-dimethoxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 71267694
(2S,3S,4R,5R)-3,4-dihydroxy-N-methyl-5-[6-(4-phenylbutylamino)purin-9-yl]oxolane-2-carboxamide
CID 164622009
N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-(2-phenylethylamino)purin-9-yl]oxolan-3-yl]-3-methoxybenzamide
CID 100978721
(3aR,4R,6S,6aS)-N-ethyl-4-[6-(2-phenylethylamino)purin-9-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-carboxamide
CID 46836486
(2S,3S,4R,5R)-3-amino-5-[6-[[5-chloro-2-[2-[4-(methylamino)piperidin-1-yl]-2-oxoethoxy]phenyl]methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxylic acid
CID 23523331
(3aR,4R,6S,6aS)-N-(2-hydroxyethyl)-4-[6-(2-phenylethylamino)purin-9-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-carboxamide
CID 46836485
[(2R,4S,5R)-5-[6-[(4-butanoyloxy-3-methoxyphenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl butanoate
CID 89412389

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-3-amino-4-hydroxy-5-[6-[2-(3-methoxy-4-phenylmethoxyphenyl)ethylamino]purin-9-yl]oxolane-2-carboxylic acid?
The IUPAC name of (2S,3S,4R,5R)-3-amino-4-hydroxy-5-[6-[2-(3-methoxy-4-phenylmethoxyphenyl)ethylamino]purin-9-yl]oxolane-2-carboxylic acid (CID 139933098) is (2S,3S,4R,5R)-3-amino-4-hydroxy-5-[6-[2-(3-methoxy-4-phenylmethoxyphenyl)ethylamino]purin-9-yl]oxolane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4R,5R)-3-amino-4-hydroxy-5-[6-[2-(3-methoxy-4-phenylmethoxyphenyl)ethylamino]purin-9-yl]oxolane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4R,5R)-3-amino-4-hydroxy-5-[6-[2-(3-methoxy-4-phenylmethoxyphenyl)ethylamino]purin-9-yl]oxolane-2-carboxylic acid is COc1cc(CCNc2ncnc3c2ncn3[C@@H]2O[C@H](C(=O)O)[C@@H](N)[C@H]2O)ccc1OCc1ccccc1.
What is the InChIKey of (2S,3S,4R,5R)-3-amino-4-hydroxy-5-[6-[2-(3-methoxy-4-phenylmethoxyphenyl)ethylamino]purin-9-yl]oxolane-2-carboxylic acid?
The InChIKey is ASDZTLMOZVBYMI-XIXAVDCQSA-N. The full InChI is InChI=1S/C26H28N6O6/c1-36-18-11-15(7-8-17(18)37-12-16-5-3-2-4-6-16)9-10-28-23-20-24(30-13-29-23)32(14-31-20)25-21(33)19(27)22(38-25)26(34)35/h2-8,11,13-14,19,21-22,25,33H,9-10,12,27H2,1H3,(H,34,35)(H,28,29,30)/t19-,21+,22-,25+/m0/s1.
What are the key properties of (2S,3S,4R,5R)-3-amino-4-hydroxy-5-[6-[2-(3-methoxy-4-phenylmethoxyphenyl)ethylamino]purin-9-yl]oxolane-2-carboxylic acid?
(2S,3S,4R,5R)-3-amino-4-hydroxy-5-[6-[2-(3-methoxy-4-phenylmethoxyphenyl)ethylamino]purin-9-yl]oxolane-2-carboxylic acid has a molecular weight of 520.55 g/mol, XLogP of 1.74, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-3-amino-4-hydroxy-5-[6-[2-(3-methoxy-4-phenylmethoxyphenyl)ethylamino]purin-9-yl]oxolane-2-carboxylic acid is sourced from PubChem (CID 139933098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).